Multiscale modelling of conjugated polymers for use in energy applications.
File(s)
Author(s)
Pearce, Andrew
Type
Thesis
Abstract
Organic materials offer unique advantages to improve the sustainability of applications within many realms of technology. In this work I use a range of computational methods for modelling materials to investigate systems within the application space of energy materials. I specifically investigate a class of emerging linear conjugated polymers for use as photocatalysts for water splitting, and molecular dynamics is used to identify solvation as a key explanation for differing hydrogen evolution rates. I then proceed to uncover the role solvation plays in the stabilisation of the hydrogen evolution reaction, finding that the first charge separation becomes energetically favourable as the polarity of the medium increases. In addition to this I investigate polymers in solution that have been explored for applications in which charge transport is important (such as OFETs and OPV). I also look at how chemical structure impacts the conformation in solvent and how that correlates to device level performance.
Version
Open Access
Date Issued
2019-04
Date Awarded
2019-12
Copyright Statement
Creative Commons Attribution NonCommercial NoDerivatives Licence
Advisor
Nelson, Jenny
Sponsor
Engineering and Physical Sciences Research Council
Publisher Department
Physics
Publisher Institution
Imperial College London
Qualification Level
Doctoral
Qualification Name
Doctor of Philosophy (PhD)